Title
The X-ray constrained wavefunction of the [Mn(CO)<inf>4</inf>{(C<inf>6</inf>H<inf>5</inf>)<inf>2</inf>P-S-C(Br<inf>2</inf>)-P(C<inf>6</inf>H<inf>5</inf>)<inf>2</inf>}]Br complex: A theoretical and experimental study of dihalogen bonds and other noncovalent interactions
Date Issued
01 October 2020
Access level
metadata only access
Resource Type
research article
Abstract
The synthesis and X-ray structure determination of the [Mn(CO)4{(C6H5)2P-SC(Br2)-P(C6H5)2}]Br complex (1) are described. The C-Br...Br dihalogen bond present in 1 has been characterized by means of topological studies of the electron density. Both the quantum theory of atoms in molecules and the electron localization function approaches have been applied to several theoretically calculated wavefunctions as well as to an X-ray constrained wavefunction. In addition, a number of theoretical techniques, such as the source function, the reduced density gradient method and the interacting quantum atoms approach, among others, have been used to analyse the dihalogen bond as well as several intramolecular interactions of the type C-H...Br-C which have also been detected in 1. The results show clearly that while bonding in the latter interactions are dominated by electrostatic components, the former has a high degree of covalency.
Start page
802
End page
814
Volume
76
Language
English
OCDE Knowledge area
Ingeniería de materiales
Scopus EID
2-s2.0-85092429801
PubMed ID
Source
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN of the container
20525192
Sponsor(s)
The following funding is acknowledged: Ministerio de Econ-omía y Competitividad (contract No. MAT2016-78155-C2-1-R); Gobierno del Principado de Asturias (grant No. GRUP-IN-14-060); Ministerio de Ciencia e Innovación (contract No. PID2019-109975GB-100).
Sources of information: Directorio de Producción Científica Scopus